4-[(N-(5-phenylmethoxy-1,2,3,4-tetrahydronaphthalene-1-carbonyl)-4-propan-2-ylanilino)methyl]benzoic acid

C35H35NO4 — CID 59597335

IUPAC4-[(N-(5-phenylmethoxy-1,2,3,4-tetrahydronaphthalene-1-carbonyl)-4-propan-2-ylanilino)methyl]benzoic acid
SMILESCC(C)c1ccc(N(Cc2ccc(C(=O)O)cc2)C(=O)C2CCCc3c(OCc4ccccc4)cccc32)cc1
InChIInChI=1S/C35H35NO4/c1-24(2)27-18-20-29(21-19-27)36(22-25-14-16-28(17-15-25)35(38)39)34(37)32-12-6-11-31-30(32)10-7-13-33(31)40-23-26-8-4-3-5-9-26/h3-5,7-10,13-21,24,32H,6,11-12,22-23H2,1-2H3,(H,38,39)
InChIKeyQRNLHKNIOBBKID-UHFFFAOYSA-N
MW533.67 g/mol
LogP7.74
Rot. Bonds9

About 4-[(N-(5-phenylmethoxy-1,2,3,4-tetrahydronaphthalene-1-carbonyl)-4-propan-2-ylanilino)methyl]benzoic acid

4-[(N-(5-phenylmethoxy-1,2,3,4-tetrahydronaphthalene-1-carbonyl)-4-propan-2-ylanilino)methyl]benzoic acid (PubChem CID 59597335) has the molecular formula C35H35NO4 and a molecular weight of 533.67 g/mol. Its IUPAC name is 4-[(N-(5-phenylmethoxy-1,2,3,4-tetrahydronaphthalene-1-carbonyl)-4-propan-2-ylanilino)methyl]benzoic acid.

Molecular Properties

Compound Name4-[(N-(5-phenylmethoxy-1,2,3,4-tetrahydronaphthalene-1-carbonyl)-4-propan-2-ylanilino)methyl]benzoic acid
PubChem CID59597335
Molecular FormulaC35H35NO4
Molecular Weight533.67 g/mol
Exact Mass533.26
IUPAC Name4-[(N-(5-phenylmethoxy-1,2,3,4-tetrahydronaphthalene-1-carbonyl)-4-propan-2-ylanilino)methyl]benzoic acid
SMILESCC(C)c1ccc(N(Cc2ccc(C(=O)O)cc2)C(=O)C2CCCc3c(OCc4ccccc4)cccc32)cc1
InChIInChI=1S/C35H35NO4/c1-24(2)27-18-20-29(21-19-27)36(22-25-14-16-28(17-15-25)35(38)39)34(37)32-12-6-11-31-30(32)10-7-13-33(31)40-23-26-8-4-3-5-9-26/h3-5,7-10,13-21,24,32H,6,11-12,22-23H2,1-2H3,(H,38,39)
InChIKeyQRNLHKNIOBBKID-UHFFFAOYSA-N
XLogP7.74
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.67
LogP ≤ 57.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-phenylmethoxy-N-(4-propan-2-ylphenyl)-1,2,3,4-tetrahydronaphthalene-1-carboxamide
CID 67183274
N-[[4-(dimethylamino)phenyl]methyl]-5-methoxy-N-(4-propan-2-ylphenyl)-1,2,3,4-tetrahydronaphthalene-1-carboxamide
CID 10182818
5-hydroxy-N-[(4-hydroxyphenyl)methyl]-N-(4-propan-2-ylphenyl)-1,2,3,4-tetrahydronaphthalene-1-carboxamide
CID 59597244
N-[(4-chlorophenyl)methyl]-N-(4-propan-2-ylphenyl)-1,2,3,4-tetrahydronaphthalene-1-carboxamide
CID 10136763
N-[[1-[(3-methyl-2-pyridinyl)methyl]pyrazol-4-yl]methyl]-5-phenylmethoxy-N-(6-propan-2-yl-3-pyridinyl)-1,2,3,4-tetrahydronaphthalene-1-carboxamide
CID 59191190
5-phenylmethoxy-N-[[1-[(5-phenylmethoxy-2-pyridinyl)methyl]pyrazol-4-yl]methyl]-N-(6-propan-2-yl-3-pyridinyl)-1,2,3,4-tetrahydronaphthalene-1-carboxamide
CID 59597215
N-[[1-[(6-methoxy-2-pyridinyl)methyl]pyrazol-4-yl]methyl]-5-phenylmethoxy-N-(6-propan-2-yl-3-pyridinyl)-1,2,3,4-tetrahydronaphthalene-1-carboxamide
CID 59597223
N-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrazol-4-yl]methyl]-5-phenylmethoxy-N-(6-propan-2-yl-3-pyridinyl)-1,2,3,4-tetrahydronaphthalene-1-carboxamide
CID 67183631
N-[(4-phenylmethoxycyclohexa-1,5-dien-1-yl)methyl]-N-(4-propan-2-ylphenyl)-1,2,3,4-tetrahydronaphthalene-1-carboxamide
CID 142124436
N-[[1-[(2,6-dimethoxy-3-pyridinyl)methyl]pyrazol-4-yl]methyl]-5-phenylmethoxy-N-(6-propan-2-yl-3-pyridinyl)-1,2,3,4-tetrahydronaphthalene-1-carboxamide
CID 59597363
N-[[4-(dimethylamino)phenyl]methyl]-5-hydroxy-N-[4-(1-hydroxyethyl)phenyl]-1,2,3,4-tetrahydronaphthalene-1-carboxamide
CID 142124453
5-phenylmethoxy-N-[[1-[2-(propanethioylamino)prop-2-enyl]pyrazol-4-yl]methyl]-N-(6-propan-2-yl-3-pyridinyl)-1,2,3,4-tetrahydronaphthalene-1-carboxamide
CID 142124428

Frequently Asked Questions

What is the IUPAC name of 4-[(N-(5-phenylmethoxy-1,2,3,4-tetrahydronaphthalene-1-carbonyl)-4-propan-2-ylanilino)methyl]benzoic acid?
The IUPAC name of 4-[(N-(5-phenylmethoxy-1,2,3,4-tetrahydronaphthalene-1-carbonyl)-4-propan-2-ylanilino)methyl]benzoic acid (CID 59597335) is 4-[(N-(5-phenylmethoxy-1,2,3,4-tetrahydronaphthalene-1-carbonyl)-4-propan-2-ylanilino)methyl]benzoic acid.
What is the SMILES notation for 4-[(N-(5-phenylmethoxy-1,2,3,4-tetrahydronaphthalene-1-carbonyl)-4-propan-2-ylanilino)methyl]benzoic acid?
The canonical SMILES for 4-[(N-(5-phenylmethoxy-1,2,3,4-tetrahydronaphthalene-1-carbonyl)-4-propan-2-ylanilino)methyl]benzoic acid is CC(C)c1ccc(N(Cc2ccc(C(=O)O)cc2)C(=O)C2CCCc3c(OCc4ccccc4)cccc32)cc1.
What is the InChIKey of 4-[(N-(5-phenylmethoxy-1,2,3,4-tetrahydronaphthalene-1-carbonyl)-4-propan-2-ylanilino)methyl]benzoic acid?
The InChIKey is QRNLHKNIOBBKID-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35NO4/c1-24(2)27-18-20-29(21-19-27)36(22-25-14-16-28(17-15-25)35(38)39)34(37)32-12-6-11-31-30(32)10-7-13-33(31)40-23-26-8-4-3-5-9-26/h3-5,7-10,13-21,24,32H,6,11-12,22-23H2,1-2H3,(H,38,39).
What are the key properties of 4-[(N-(5-phenylmethoxy-1,2,3,4-tetrahydronaphthalene-1-carbonyl)-4-propan-2-ylanilino)methyl]benzoic acid?
4-[(N-(5-phenylmethoxy-1,2,3,4-tetrahydronaphthalene-1-carbonyl)-4-propan-2-ylanilino)methyl]benzoic acid has a molecular weight of 533.67 g/mol, XLogP of 7.74, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(N-(5-phenylmethoxy-1,2,3,4-tetrahydronaphthalene-1-carbonyl)-4-propan-2-ylanilino)methyl]benzoic acid is sourced from PubChem (CID 59597335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).